JOURNAL OF MOLECULAR STRUCTURE
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2012
·
IF 1.634
Fu Liu,Zhongbo Wei,Liansheng Wang,Zunyao Wang
4,4′-Dihydroxydiphenyl ether and 4,4′-oxybis(1-methoxybenzene) are synthesized. Experimental and theoretical studies on molecular structure, infrared spectra (IR), Raman spectra and nuclear magnetic resonance ( 1 H NMR) chemical shifts of the two synthesized compounds have been worked out. All the theoretical results, which are obtained with B3LYP/6-311G(d,p) method by using the Gaussian 09 program, have been applied to simulate molecular structure, infrared, Raman and NMR spectra of the compounds. The compared results reveal that the calculated geometric parameters match well with experimental values; the scaled theoretical vibrational frequencies are in good accordance with observed spectra; and computational chemical shifts are consistent with the experimental values in most part, except for some minor deviations. These great coincidences prove that the computational method B3LYP/6-311G(d,p) can be used to predict the properties of other similar materials where it is difficult to arrive at experimental results.
研究领域:
化学
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理论计算化学
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光谱学
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DOI
高影响因子
Journal of Integrative Agriculture
·
2023
·
IF 4.8
Ke-da SHI,Yan LI,Min-sheng XU,Kun-li ZHANG,Hong-chao GOU,Shao-lun ZHAI,Chun-ling LI
Streptococcus suis serotype 2 ( S. suis 2) is a zoonotic pathogen that clinically causes severe swine and human infections (such as meningitis, endocarditis, and septicemia). In order to cause widespread diseases in different organs, S. suis 2 must colonize the host, break the blood barrier, and cause exaggerated inflammation. In the last few years, most studies have focused on a single virulence factor and its influences on the host. Membrane vesicles (MVs) can be actively secreted into the extracellular environment contributing to bacteria-host interactions. Gram-negative bacteria-derived outer membrane vesicles (OMVs) were recently shown to activate host caspase-11-mediated non-canonical inflammasome pathway via deliverance of OMV-bound lipopolysaccharide (LPS), causing host cell pyroptosis. However, little is known about the effect of the MVs from S. suis 2 (Gram-positive bacteria without LPS) on cell pyroptosis. Thus, we investigated the molecular mechanism by which S. suis 2 MVs participate in endothelial cell pyroptosis. In this study, we used proteomics, electron scanning microscopy, fluorescence microscope, western blotting, and bioassays, to investigate the MVs secreted by S. suis 2. First, we demonstrated that S. suis 2 secreted MVs with an average diameter of 72.04 nm, and 200 proteins in MVs were identified. Then, we showed that MVs were transported to cells via and dynamin-dependent endocytosis. The S. suis 2 MVs activated NLRP3/Caspase-1/GSDMD canonical inflammasome signaling pathway, resulting in cell pyroptosis, but it did not activate the caspase-4/-5 pathway. More importantly, endothelial cells produce large amounts of reactive oxygen species (ROS) and lost their mitochondrial membrane potential under induction by S. suis 2 MVs. The results in this study suggest for the first time that MVs from S. suis 2 were internalized by endothelial cells via mainly dynamin-dependent endocytosis and might promote NLRP3/caspase-1/GSDMD pathway by mitochondrial damage, which under induction produced mtDNA and ROS, leading to the pyroptosis of endothelial cells.
研究领域:
微生物学
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传染病学
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细胞生物学
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免疫学
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DOI
高影响因子
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
·
2024
·
IF 3.8
Xuliang Deng,Yang Xu,Jincheng Liu,Dong Lin,Ze Zong,Juncong Yuan,Zhiyang Li,Guanghui Zhao,Yongjun Zhang,Yibin Liu,Xiaobo Chen,Xiang Feng,De Chen,Chaohe Yang,Honghong Shan
Regulating the Ti active sites in titanosilicates with different coordination modes is of prime scientific and industrial significance to the rational design of efficient catalysts for olefin epoxidation. In this study, the Ti species in Ti-beta zeolite catalysts (open/closed tetra-coordinated Ti sites, hexa-coordinated Ti species, and TiO2) were keenly controlled via the dealumination-metallization approach. By multiple characterizations, kinetics study, and multivariate model analysis, it is found that the open tetra-coordinated framework Ti(OH)(OSi)3 species contribute more to the catalytic performance for 1-hexene epoxidation with H2O2. Moreover, the Ti-beta with rich open tetra-coordinated Ti(OH)(OSi)3 species showed significantly improved reaction performance (TON: 401, conversion: 64%, selectivity: 98%, H2O2 efficiency: 97%) with lower apparent activation energy. This study not only opens up new prospects for the design of efficient titanosilicates by modifying Ti microenvironments but also proposes the strategy to improve the content of open tetra-coordinated Ti sites.
研究领域:
催化
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材料科学
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化学工程
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无机化学
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DOI
高影响因子
Drug Design Development and Therapy
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2024
·
IF 4.7
Xiaona Lang,Liyan Xu,Lu Li,Xin Feng
Objective Catalpol, as a natural medicine small-molecule drug, has been proven to have anti-inflammatory and antioxidant pharmacological effects.Methods The effect of catalpol on oxidative damage of mouse epidermal fibroblast L929 model and its mechanism were investigated by using hydrogen peroxide model, CCK8 method, flow cytometry, and Western blot.Results The effect of catalpol on Nrf2/HO-1 signaling pathway was further studied to improve oxidative stress in cell models. The results showed that catalpol had no cytotoxicity to L929 cells, and inhibited the apoptosis of L929 cells after oxidative damage in a concentration-dependent manner, thus playing a role in cell protection. The oxidative damage of cells was inhibited by up-regulating the expression of the signature protein of Nrf2/HO-1 signaling pathway and inhibiting the interstitial formation of cells.Conclusion This study is a preliminary study on the protective function of catalpol against oxidation and apoptosis in dermal fibroblasts, which can provide a theoretical basis and drug guidance for promoting skin wound healing in the later stage.
研究领域:
药理学
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细胞生物学
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分子生物学
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皮肤伤口愈合
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DOI
PubMed
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2021
·
IF 2.694
Hao Wang,Nianzu Zhang,Xiaopo Wang
Densities and viscosities for the binary mixtures of n-nonane/1-heptanol, n-nonane/1-octanol, n-nonane/1-nonanol, and n-nonane/1-decanol were presented in this work. The measurements were carried out using an Anton Paar digital vibrating U-tube densimeter and an Ubbelohde capillary viscometer, and the entire composition range was investigated from 303.15 to 333.15 K at atmospheric pressure. In addition, the excess molar volumes and viscosity deviations of the mixtures were calculated and discussed. The Redlich–Kister equation was used to correlate the two derived properties. Furthermore, the viscosities of the studied mixtures were fitted to Eyring-type models.
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产品关联
DOI
高影响因子
BMC Complementary Medicine and Therapies
·
2022
·Vol. 22
·期 1
·1-13
·
IF 2.838
Gong Linna,Miao Zhishuo,Zhang Li,Shi Birui,Xiao Zuoqi,Qiu Panzi,Liu Menghua,Zou Wei
Background Penyanqing (PYQ), a traditional Chinese medicine (TCM), has a good clinical efficacy for the treatment of pelvic inflammatory disease (PID). Previously, researches on its anti-inflammatory effect and mechanism in vitro, in silico, and in vivo have been reported by our team. However, the interrelationship between the anti-inflammatory activity and the active compounds in PYQ are not clear. Here, the pharmacokinetics-pharmacodynamics (PK-PD) study was carried out for more proper clinical use.Methods The plasma concentrations of salvianolic acid B (SAB), protocatechualdehyde (PRO), paeoniflorin (PE), astilbin (AST), ferulic acid (FE), and chlorogenic acid (CH) in SD rats after PYQ administration were determined by a selective and rapid HPLC–MS/MS method. In addition, the PK-PD on cell model was used to explore the relationship between the plasma concentration and inflammatory biomarkers (TNF-α, IL-1β).Results The results of this study showed that the six components could reach the peak blood concentration within 0.29 h, indicating the rapid absorption of it. The eliminations of AST, CH, FE, PE, and PRO were relatively fast due to their mean residence times (MRTs) within 3 h, while the elimination of SAB was slower (MRT 5.67 ± 0.66 h). Combined with a THP-1 cell model, there was a significant correlation between inflammatory factors and component plasma concentrations with correlation coefficients in the range of -0.9—-0.746. Correspondingly, the drug-containing plasma obtained at 0.25 h point exhibited the best inhibition effect on production of IL-1β and TNF-α in LPS-induced THP-1 cells.Conclusion The six main components in PYQ could be quickly absorbed, and there was a potential good correlation between their pharmacokinetics and the pharmacodynamics of PYQ.
研究领域:
药理学
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传统中药
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炎症研究
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细胞生物学
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DOI
PubMed
高影响因子
EUROPEAN JOURNAL OF IMMUNOLOGY
·
2024
·
IF 4.5
A. W. Peshala Amarajeewa,Aslihan Özcan,Alveena Mukhtiar,Xu Ren,Qianyu Wang,Pemra Ozbek,Malgorzata A. Garstka,Onur Serçinoğlu
HLA-B*39:06, HLA-B*39:01, and HLA-B*38:01 are closely related HLA allotypes differentially associated with type 1 diabetes (T1D) risk and progression. B*39:06 is highly predisposing, while B*39:01 and B*38:01 are weakly predisposing and protective allotypes, respectively. Here, we aimed to decipher molecular mechanisms underlying the differential association of these allotypes with T1D pathogenesis. We addressed peptide binding and conformational stability of HLA-B allotypes using computational and experimental approaches. Computationally, we found that B*39:06 and B*39:01 allotypes had more rigid peptide-binding grooves and were more promiscuous in binding peptides than B*38:01. Peptidomes of B*39:06 and B*39:01 contained fewer strong binders and were of lower affinity than that of B*38:01. Experimentally, we demonstrated that B*39:06 and B*39:01 had a higher capacity to bind peptides and exit to the cell surface but lower surface levels and were degraded faster than B*38:01. In summary, we propose that promiscuous B*39:06 and B*39:01 may bind suboptimal peptides and transport them the cell surface, where such unstable complexes may contribute to the pathogenesis of T1D.
研究领域:
免疫学
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分子生物学
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1型糖尿病
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HLA遗传学
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DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2023
·
IF 6
Zihao Dong,Yajuan Qu,Yuyang Jiao,Ke Xue,Wenguang Zhu,Hai Liu,Jianguang Qi,Yinglong Wang
A series of poly(1-vinyl-3-methylimidazole dimethyl phosphate- co -N-isopropylacrylamide) oligomers was synthesized by reversible addition-fragmentation chain transfer polymerization. The co-oligomers exhibited a pH-tunable lower critical solution temperature (LCST) phase transition in aqueous solutions. By changing the pH of the aqueous solution (HCI), the hydrogen bonding between the internal molecules of the co-oligomers and water molecules was weakened, which effectively reduced the cloud-point temperature. Poly(1-vinyl-3-methylimidazole dimethyl phosphate- co - N -isopropylacrylamide) oligomers exhibit an upper critical solution temperature (UCST) type of phase transition in an ester solution, which is associated with the formation and breaking of hydrogen bonds within the co-oligomers molecules. FT-IR analysis revealed the effect of temperature on hydrogen bonding between the functional groups. Energy decomposition, Electrostatic Potential (ESP), Atoms-in-Molecules (AIM), and Interaction region indicator (IRI) analyses demonstrated the presence of hydrogen bond donors N–H and imidazole ring C–H, and hydrogen bond acceptors C = O and P = O in the co-oligomers. The sites of hydrogen bonding between the co-oligomers and the solvent molecules as well as intermolecular forces were found to be the main factors contributing to the LCST/UCST-type phase transition.
研究领域:
高分子化学
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物理化学
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DOI
高影响因子
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
·
2024
·Vol. 31
·期 13
·19396-19408
·
IF 0
Pan Enzhuang,Xin Yue,Li Xueqing,Ping Kaixin,Li Xing,Sun Ying,Xu Xuhui,Dong Jingquan
As a broad-spectrum and efficient triazole fungicide, difenoconazole is widely used, which not only pollutes the environment but also exerts toxic effects on non-target organisms. The spleen plays an important role in immune protection as an important secondary lymphoid organ in carp. In this study, we assessed the protective impact of silybin as a dietary additive on spleen tissues of carp during exposure to difenoconazole. Sixty carp were separated into four groups for this investigation including control group, difenoconazole group, silybin group, and silybin and difenoconazole group. By hematoxylin-eosin staining, dihydroethidium staining, immunohistochemical staining, terminal deoxynucleotidyl transferase-mediated dUTP nick-end labeling assay, quantitative real-time PCR assay, Western blot analysis, biochemical assays, and immune function indicator assays, we found that silybin could prevent difenoconazole-induced spleen tissue damage, oxidative stress, and immune dysfunction, and inhibited apoptosis of carp spleen tissue cells by suppressing the formation of p53-driven caspase-9-apoptotic protease activating factor-1-cytochrome C complex. The results suggested that silybin as a dietary additive could improve spleen tissue damage and immune dysfunction induced by difenoconazole in aquaculture carp.
研究领域:
环境毒理学
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免疫学
·
水产养殖学
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DOI
MOLECULES
·
2024
·Vol. 29
·期 18
·4375
·
IF 4.2
Ran Luo,Haoyi Zhao,Siqi Deng,Jiale Wu,Haijun Wang,Xiaoshan Guo,Cuicui Han,Wenkang Ren,Yinglong Han,Jianwen Zhou,Yu Lin,Ming Bu
In this study, novel ergosterol peroxide (EP) derivatives were synthesized and evaluated to assess their antiproliferative activity against four human cancer cell lines (A549, HepG2, MCF-7, and MDA-MB-231). Compound3gexhibited the most potent antiproliferative activity, with an IC50value of 3.20 µM against MDA-MB-231. This value was 5.4-fold higher than that of the parental EP. Bioassay optimization further identified3gas a novel glutaminase 1 (GLS1) inhibitor (IC50= 3.77 µM). In MDA-MB-231 cells,3greduced the cellular glutamate levels by blocking the glutamine hydrolysis pathway, which triggered reactive oxygen species production and induced caspase-dependent apoptosis. Molecular docking indicated that3ginteracts with the reaction site of the variable binding pocket by forming multiple interactions with GLS1. In a mouse model of breast cancer,3gshowed remarkable therapeutic effects at a dose of 50 mg/kg, with no apparent toxicity. Based on these results,3gcould be further evaluated as a novel GLS1 inhibitor for triple-negative breast cancer (TNBC) therapy.
研究领域:
肿瘤学
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药理学
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分子生物学
·
癌症研究
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DOI
PubMed
高影响因子
Chinese Journal of Natural Medicines
·
2024
·
IF 4
Wenhui YAO,Rongpin TAO,Kai WANG,Xuansheng DING
ABSTRACT Icariin, a flavonoid glycoside, is extracted from Epimedium . This study aimed to investigate the vascular protective effects of icariin in type 1 diabetic rats by inhibiting high-mobility group box 1 (HMGB1)-related inflammation and exploring its potential mechanisms. The impact of icariin on vascular dysfunction was assessed in streptozotocin (STZ)-induced diabetic rats through vascular reactivity studies. Western blotting and immunofluorescence assays were performed to measure the expressions of target proteins. The release of HMGB1 and pro-inflammation cytokines were measured by enzyme-linked immunosorbent assay (ELISA). The results revealed that icariin administration enhanced acetylcholine-induced vasodilation in the aortas of diabetic rats. It also notably reduced the release of pro-inflammatory cytokines, including interleukin-8 (IL-8), IL-6, IL-1β, and tumor necrosis factor-alpha (TNF-α) in diabetic rats and high glucose (HG)-induced human umbilical vein endothelial cells (HUVECs). The results also unveiled that the pro-inflammatory cytokines in the culture medium of HUVECs could be increased by rHMGB1. The increased release of HMGB1 and upregulated expressions of HMGB1-related inflammatory factors, including advanced glycation end products (RAGE), Toll-like receptor 4 (TLR4), and phosphorylated p65 (p-p65) in diabetic rats and HG-induced HUVECs, were remarkably suppressed by icariin. Notably, HMGB1 translocation from the nucleus to the cytoplasm in HUVECs under HG was inhibited by icariin. Meanwhile, icariin could activate G protein-coupled estrogen receptor (GPER) and sirt1. To explore the role of GPER and Sirt1 in the inhibitory effect of icariin on HMGB1 release and HMGB-induced inflammation, GPER inhibitor and Sirt1 inhibitor were used in this study. These inhibitors diminished the effects of icariin on HMGB1 release and HMGB1-induced inflammation. Specifically, the GPER inhibitor also negated the activation of Sirt1 by icariin. These findings suggest that icariin activates GPER and increases the expression of Sirt1, which in turn reduces HMGB1 translocation and release, thereby improving vascular endothelial function in type 1 diabetic rats by inhibiting inflammation.
研究领域:
药理学
·
内分泌学
·
心血管疾病
·
分子生物学
✓ 已验证
DOI
高影响因子
International Journal of Applied Ceramic Technology
·
2024
·
IF 1.8
Yao Yang,Jianqiang Bi,Linjing Qiao,Guandong Liang,Shuyong Liang,Shushuai Liu,Shaoyin Wang,Hongyu Gong,Zhao Qian,Jinwang Shi,Weiqiang Li
The properties of molybdenum diboride are intricately tied to its crystal structure, which includes two distinct phases, α-MoB 2 and β-MoB 2 . The α-MoB 2 exhibits superior electrical and catalytic properties, akin to those of graphite due to the similar HCP structure. Nevertheless, the transformation between α-MoB 2 and β-MoB 2 is complicated and the formation of α-MoB 2 remains challenge due to higher Gibbs free energy. The MoB 2 powder synthesized through boro/carbothermal reduction in this study suggests the β phase, transforming into α-MoB 2 completely via a high-entropy strategy. It founds that the introduction of high-entropy diborides (HEB) effectively inhibits the grain growth of samples, resulting in a significant enhancement in their hardness. The potential for the formation of a single-phase between MoB 2 and HEB is associated with Pauling electronegativity difference, δ χP . Furthermore, the formation of a single-phase solid solution was found to contribute to the improvement in the fracture toughness of the samples. This work presents a novel strategy for stabilizing α-MoB 2 , offering valuable insights into understanding phase-transition behavior in MoB 2 and the solid solubility in multi-component ceramics.
研究领域:
材料科学
·
固体力学
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DOI
高影响因子
危险品化学品经营许可证（带存储）